N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide

• ChemBase ID: 5031
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: CC(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1
• InChIKey: JTIIYPHJIDENCW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
• Synonyms: 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)

Database IDs

• PubChem SID: 99443851; 160968463
• PubChem CID: 124969

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.104489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3584146
• LogD (pH = 7.4): 2.3583398
• Log P: 2.3584158
• Molar Refractivity: 59.1214 cm^3
• Polarizability: 22.037138 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -3.98
• Solubility (Water): 2.70e-02 g/l

DETAILS

DrugBank - DB07380

Drug information: experimental